A smooth basis for atomistic machine learning

Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighborhood of each atom in the system. Symmetry considerations support the use of spherical harmonics to expand the angular dependence of this densit...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2022-12, Vol.157 (23), p.234101-234101
Hauptverfasser:	Bigi, Filippo, Huguenin-Dumittan, Kevin K., Ceriotti, Michele, Manolopoulos, David E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Basis functions Controllability Density Eigenvalues Eigenvectors Hyperspheres Machine learning Mathematical analysis Plane waves Potential energy Smoothness Spherical harmonics Tensors
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!